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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -499.0196379 | -499.4355319 | 0.4158940 | 0.0000000 | 499.4355319 | ||||||
| cm-1 | 7455.5 | 8095.0 | -639.4 | ||||||||
| eV | -13579.015 | 0.924 | -13578.091 | -13590.332 | 1.004 | -13589.328 | 11.317 | -0.079 | 11.238 | 0.000 | 13590.332 |